General Information of the Compound
| Compound ID |
CP0423733
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| Compound Name |
US9598415, 136
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| Structure |
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| Formula |
C26H28N8O3S
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| Molecular Weight |
532.63
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| Canonical SMILES |
C[C@@H](C1CC1)n1c2nc(ncc2nc(NCc2ccc(cn2)S(C)(=O)=O)c1=O)-c1c(C)ncnc1C1CC1
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| InChI |
InChI=1S/C26H28N8O3S/c1-14-21(22(17-6-7-17)31-13-30-14)23-29-12-20-25(33-23)34(15(2)16-4-5-16)26(35)24(32-20)28-10-18-8-9-19(11-27-18)38(3,36)37/h8-9,11-13,15-17H,4-7,10H2,1-3H3,(H,28,32)/t15-/m0/s1
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| InChIKey |
HVVHIBHBDCYLDI-HNNXBMFYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02663, Nuclear receptor ROR-gamma
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2